Gaussian 09 GINC-KIMIK2133 CBGUSER 000087829 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 176.12719999999996 0 1 AuxInfo=1/0/N:12,8,14,6,7,10,11,5,4,3,13,9,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s1s5;s6;s7;s8;s2s10s11;s9s12;s5;s6;s7;s8;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-578.inp" -scrdir="/scratch/" chk=000087829.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000087829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 14 9 23 13 24 4 5 8 6 7 9 15 10 16 11 17 12 18 14 13 19 13 20 14 21 22 1.3611 0.9727 1.361 0.9726 1.4465 1.3949 1.3949 1.3948 1.3948 1.3948 1.087 1.3949 1.0865 1.3949 1.0865 1.3948 1.0865 1.3949 1.3948 1.0869 1.3948 1.0867 1.3949 1.0862 1.0867 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 13 4 4 5 3 3 6 3 3 9 4 4 10 4 4 11 3 3 12 1 1 5 6 6 13 7 7 13 8 8 14 2 2 10 9 9 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 5 8 8 6 7 7 9 15 15 10 16 16 11 17 17 12 18 18 5 14 14 13 19 19 13 20 20 14 21 21 10 11 11 12 22 22 108.8979 108.902 120.0242 119.9745 120.0013 120.0105 119.9965 119.993 120.0012 122.2517 117.721 120.0039 122.6057 117.3635 120.0031 122.6241 117.3447 119.9968 122.6271 117.3487 120.0217 119.9804 119.9978 120.003 119.3133 120.6824 120.0049 119.7017 120.292 120.0019 120.028 119.9687 119.9979 120.0099 119.9921 120.001 120.7229 119.276 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 23 23 24 24 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 3 3 15 15 4 4 16 16 4 4 17 17 3 3 18 18 1 1 5 5 6 6 19 19 7 7 20 20 8 8 21 21 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 9 9 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 14 14 14 14 5 14 10 11 6 7 6 7 9 15 9 15 12 18 12 18 10 16 10 16 11 17 11 17 1 14 1 14 13 19 13 19 13 20 13 20 14 21 14 21 12 22 12 22 2 11 2 11 2 10 2 10 9 22 9 22 -179.9674 -0.0449 -0.0233 -179.9443 149.9998 -30.0324 -29.9999 149.9678 179.9947 -1.9059 -0.0055 178.0939 -179.9994 -1.9554 0.0009 178.0448 179.968 -1.968 0.0002 178.0643 -179.968 -1.9498 -0.0002 178.0179 179.9327 0.0102 1.7484 -178.1741 0.0103 179.6036 -178.1534 1.4399 -0.0103 179.5668 -178.1312 1.4459 -0.0009 179.5641 -178.1462 1.4187 -179.9327 0.1651 -0.0102 -179.9124 -179.9419 -0.0208 0.4704 -179.6085 179.9419 0.0208 0.3673 -179.5537 0.0055 179.9092 -179.5597 0.344 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 129 144 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 5010 LenP2D= 17383. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.17D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Using GEDIIS/GDIIS optimizer. local minimum Step number 5 out of a maximum of 129 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01183 0.01938 0.01956 0.02154 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02157 0.02159 0.02159 0.02160 0.02163 0.02166 0.02172 0.02178 0.02207 0.02218 0.13795 0.15671 0.15991 0.15992 0.15994 0.15999 0.15999 0.16014 0.16155 0.16982 0.21561 0.21820 0.22271 0.22947 0.23576 0.24161 0.24831 0.24972 0.25148 0.25382 0.35148 0.35159 0.35194 0.35197 0.35220 0.35232 0.35265 0.35724 0.38687 0.41336 0.42183 0.42610 0.42957 0.43844 0.45757 0.46482 0.46485 0.46486 0.46591 0.46788 0.48807 0.50935 0.52751 0.52846 0.52875 RFO step: Lambda=-2.63124296D-07. 1 2 3 0.00208818 0.00000179 0.00000000 0.00000103 0.00000008 0.00000008 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 2.66066 1.86945 2.65677 1.86975 2.81693 2.68061 2.69297 2.68559 2.69101 2.66561 2.06766 2.66369 2.07015 2.65778 2.07007 2.66326 2.06904 2.67508 2.67541 2.07485 2.67172 2.06705 2.67001 2.07046 2.07420 1.93304 1.93498 2.10418 2.11075 2.06825 2.11395 2.11737 2.05186 2.10280 2.11657 2.06322 2.12078 2.08665 2.07527 2.12352 2.08603 2.07320 2.10393 2.09102 2.08761 2.03222 2.13946 2.11146 2.08752 2.09391 2.10169 2.08692 2.11926 2.07694 2.10973 2.09004 2.08334 2.14698 2.04044 2.09577 2.07019 2.10781 2.10519 -3.12804 0.00295 0.00510 -3.13627 2.58835 -0.55376 -0.55463 2.58644 3.13835 -0.04083 -0.00188 3.10212 3.14087 -0.03871 -0.00209 3.10151 3.14086 -0.03469 -0.00023 3.10740 -3.14107 -0.03152 0.00002 3.10957 3.13571 0.00455 0.03058 -3.10058 0.00022 3.12911 -3.10763 0.02126 0.00020 3.13002 -3.10958 0.02024 0.00348 3.13188 -3.10019 0.02821 -3.13366 0.00861 -0.00315 3.13913 -3.14136 0.00000 0.01299 -3.12883 3.14117 -0.00021 0.01106 -3.13032 -0.00085 3.14006 -3.12931 0.01161 0.00006 -0.00004 0.00005 -0.00006 0.00005 -0.00003 0.00001 -0.00010 0.00005 0.00006 0.00001 0.00015 -0.00002 0.00005 -0.00002 0.00005 0.00002 -0.00003 -0.00002 0.00001 0.00001 0.00001 0.00009 -0.00002 0.00002 0.00002 0.00003 0.00006 -0.00006 0.00000 -0.00001 -0.00004 0.00005 0.00002 0.00001 -0.00003 -0.00004 0.00005 -0.00001 -0.00003 0.00002 0.00001 0.00002 0.00000 -0.00002 0.00007 -0.00005 -0.00002 0.00001 -0.00004 0.00003 0.00001 0.00001 -0.00002 -0.00005 0.00004 0.00001 -0.00004 0.00004 0.00000 0.00003 0.00003 -0.00006 0.00001 0.00002 0.00001 0.00001 -0.00003 -0.00004 -0.00002 -0.00003 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00032 -0.00011 0.00027 -0.00011 -0.00012 -0.00005 0.00022 -0.00017 0.00020 0.00008 0.00000 0.00030 -0.00005 0.00004 -0.00009 -0.00006 -0.00002 -0.00011 -0.00005 -0.00008 -0.00002 0.00001 0.00022 -0.00002 -0.00005 -0.00031 -0.00001 0.00002 0.00003 -0.00005 0.00004 -0.00023 0.00019 -0.00006 0.00020 -0.00013 -0.00018 0.00015 0.00004 -0.00008 0.00000 0.00009 0.00015 0.00006 -0.00020 0.00010 -0.00019 0.00009 0.00001 -0.00013 0.00012 -0.00007 0.00032 -0.00025 -0.00020 0.00016 0.00004 -0.00011 -0.00002 0.00013 0.00007 0.00022 -0.00029 0.00053 0.00033 0.00033 0.00030 -0.00154 -0.00133 -0.00177 -0.00156 -0.00015 0.00005 0.00008 0.00028 -0.00010 0.00014 -0.00032 -0.00009 0.00000 0.00021 -0.00020 0.00001 -0.00024 0.00011 -0.00004 0.00032 -0.00003 0.00016 -0.00023 -0.00004 0.00027 0.00018 0.00006 -0.00003 0.00020 0.00019 -0.00015 -0.00016 0.00034 0.00024 0.00010 0.00000 0.00005 0.00006 -0.00015 -0.00015 -0.00012 -0.00009 -0.00004 -0.00001 -0.00011 -0.00014 -0.00010 -0.00012 -0.00010 -0.00010 -0.00001 -0.00001 0.00001 0.00002 -0.00003 -0.00003 0.00015 -0.00008 -0.00016 -0.00017 -0.00005 0.00007 0.00002 0.00013 -0.00001 0.00001 0.00001 0.00012 0.00009 -0.00008 -0.00008 0.00007 0.00006 0.00001 0.00009 -0.00006 0.00010 0.00027 0.00007 0.00029 -0.00036 0.00007 -0.00009 -0.00008 0.00017 0.00005 -0.00003 -0.00002 -0.00005 0.00016 -0.00012 -0.00014 0.00004 0.00009 -0.00003 -0.00009 0.00012 0.00017 -0.00007 -0.00010 -0.00003 -0.00012 0.00016 0.00005 -0.00008 0.00003 -0.00005 0.00009 -0.00004 -0.00010 0.00010 0.00000 0.00006 0.00014 -0.00021 0.00029 0.00095 0.00043 0.00041 -0.00171 -0.00213 -0.00095 -0.00137 0.00043 0.00035 -0.00032 -0.00040 0.00005 -0.00015 0.00080 0.00059 0.00006 -0.00009 0.00046 0.00031 0.00048 -0.00006 0.00008 -0.00046 0.00040 -0.00025 0.00048 -0.00017 -0.00063 -0.00024 -0.00048 -0.00009 -0.00044 -0.00027 0.00009 0.00027 -0.00072 -0.00038 -0.00052 -0.00017 -0.00036 -0.00037 0.00033 0.00032 0.00023 0.00025 -0.00016 -0.00014 0.00030 0.00028 0.00013 0.00011 0.00015 0.00016 -0.00019 -0.00018 0.00033 -0.00009 0.00024 -0.00015 0.00003 -0.00013 0.00005 -0.00034 0.00016 0.00015 0.00002 0.00043 -0.00007 0.00005 -0.00009 0.00006 0.00007 -0.00019 -0.00013 -0.00001 0.00004 0.00002 0.00030 -0.00008 0.00005 -0.00005 0.00006 0.00032 -0.00033 0.00001 -0.00005 -0.00031 0.00036 -0.00001 0.00017 -0.00016 -0.00023 0.00031 -0.00008 -0.00022 0.00004 0.00017 0.00012 -0.00003 -0.00008 0.00028 -0.00026 -0.00001 -0.00002 -0.00026 0.00028 -0.00001 0.00024 -0.00022 -0.00025 0.00026 0.00000 -0.00021 0.00008 0.00013 0.00014 0.00036 -0.00050 0.00082 0.00128 0.00076 0.00071 -0.00326 -0.00346 -0.00273 -0.00293 0.00028 0.00040 -0.00024 -0.00012 -0.00005 -0.00001 0.00047 0.00051 0.00007 0.00012 0.00026 0.00032 0.00024 0.00005 0.00004 -0.00015 0.00037 -0.00009 0.00025 -0.00021 -0.00036 -0.00006 -0.00042 -0.00012 -0.00024 -0.00008 -0.00005 0.00011 -0.00038 -0.00013 -0.00042 -0.00017 -0.00030 -0.00031 0.00018 0.00017 0.00010 0.00015 -0.00020 -0.00015 0.00019 0.00014 0.00003 -0.00002 0.00005 0.00006 -0.00020 -0.00019 2.66099 1.86937 2.65701 1.86960 2.81696 2.68048 2.69302 2.68525 2.69116 2.66576 2.06768 2.66412 2.07008 2.65783 2.06998 2.66332 2.06911 2.67489 2.67528 2.07484 2.67177 2.06707 2.67031 2.07037 2.07425 1.93299 1.93503 2.10450 2.11042 2.06826 2.11390 2.11706 2.05222 2.10280 2.11674 2.06306 2.12055 2.08696 2.07519 2.12330 2.08607 2.07337 2.10405 2.09099 2.08752 2.03249 2.13920 2.11145 2.08749 2.09366 2.10197 2.08691 2.11950 2.07672 2.10948 2.09030 2.08334 2.14677 2.04052 2.09589 2.07033 2.10817 2.10469 -3.12722 0.00423 0.00586 -3.13557 2.58510 -0.55722 -0.55736 2.58351 3.13863 -0.04043 -0.00211 3.10200 3.14082 -0.03873 -0.00162 3.10202 3.14093 -0.03457 0.00004 3.10772 -3.14084 -0.03147 0.00006 3.10942 3.13608 0.00446 0.03083 -3.10079 -0.00014 3.12905 -3.10805 0.02115 -0.00004 3.12994 -3.10964 0.02035 0.00310 3.13175 -3.10061 0.02804 -3.13396 0.00830 -0.00296 3.13930 -3.14126 0.00016 0.01279 -3.12898 3.14136 -0.00007 0.01109 -3.13034 -0.00080 3.14012 -3.12950 0.01142 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000153 0.000032 0.007057 0.002088 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.468686e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 12 12 14 9 23 13 24 4 5 8 6 7 9 15 10 16 11 17 12 18 14 13 19 13 20 14 21 22 1.408 0.9893 1.4059 0.9894 1.4907 1.4185 1.4251 1.4212 1.424 1.4106 1.0942 1.4096 1.0955 1.4064 1.0954 1.4093 1.0949 1.4156 1.4158 1.098 1.4138 1.0938 1.4129 1.0956 1.0976 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 9 13 4 4 5 3 3 6 3 3 9 4 4 10 4 4 11 3 3 12 1 1 5 6 6 13 7 7 13 8 8 14 2 2 10 9 9 12 1 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 23 24 5 8 8 6 7 7 9 15 15 10 16 16 11 17 17 12 18 18 5 14 14 13 19 19 13 20 20 14 21 21 10 11 11 12 22 22 110.7549 110.8661 120.5609 120.9372 118.5019 121.1207 121.3161 117.5632 120.4818 121.2707 118.2137 121.5116 119.5563 118.9042 121.669 119.5207 118.7854 120.5465 119.8068 119.6112 116.4373 122.5822 120.9777 119.6058 119.9724 120.4178 119.5718 121.4248 119.0 120.8785 119.7507 119.3665 123.0129 116.9085 120.0786 118.6131 120.7687 120.6183 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 23 23 24 24 5 5 8 8 4 4 8 8 4 4 5 5 3 3 7 7 3 3 6 6 3 3 15 15 4 4 16 16 4 4 17 17 3 3 18 18 1 1 5 5 6 6 19 19 7 7 20 20 8 8 21 1 1 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 9 9 13 13 4 4 4 4 5 5 5 5 8 8 8 8 6 6 6 6 7 7 7 7 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 13 13 13 13 13 13 13 13 14 14 14 5 14 10 11 6 7 6 7 9 15 9 15 12 18 12 18 10 16 10 16 11 17 11 17 1 14 1 14 13 19 13 19 13 20 13 20 14 21 14 21 12 22 12 22 2 11 2 11 2 10 2 10 9 22 9 -179.2233 0.1688 0.2922 -179.6952 148.3018 -31.728 -31.7782 148.192 179.8144 -2.3396 -0.1075 177.7385 179.9588 -2.218 -0.1196 177.7036 179.9582 -1.9876 -0.0131 178.0411 -179.9702 -1.806 0.0011 178.1652 179.663 0.2604 1.7523 -177.6503 0.0126 179.2848 -178.054 1.2182 0.0113 179.3369 -178.1659 1.1597 0.1993 179.4437 -177.628 1.6163 -179.5456 0.4936 -0.1804 179.8587 -179.9868 0.0002 0.7443 -179.2687 179.9759 -0.0119 0.6338 -179.3539 -0.0488 179.9122 -179.296 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,8,14,6,7,10,11,5,4,3,13,9,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s1s5;s6;s7;s8;s2s10s11;s9s12;s5;s6;s7;s8;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.705186 0.000000 3.658723 5.597425 0.000000 4.848178 4.150888 1.446538 0.000000 2.387028 6.410377 1.394857 2.461156 0.000000 6.027284 3.658512 2.460963 1.394831 3.677156 0.000000 5.133153 3.658601 2.460773 1.394810 2.909915 2.415814 0.000000 4.150870 6.409048 1.394898 2.460575 2.416016 2.909093 3.676502 0.000000 1.361090 7.784551 2.415964 3.739509 1.394842 4.836658 4.282594 2.789780 0.000000 7.210788 2.386695 3.739424 2.415998 4.836938 1.394869 2.789604 4.281763 6.095818 0.000000 6.482014 2.386817 3.739289 2.415971 4.282759 2.789578 1.394869 4.836038 5.666240 2.415814 0.000000 3.658429 7.783442 2.415945 3.739098 2.789707 4.281858 4.836274 1.394840 2.415998 5.665352 6.095193 0.000000 7.405410 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79443 -18.79226 -9.96485 -9.96214 -9.90805 -9.90494 -9.90429 -9.90312 -9.90306 -9.90188 -9.89996 -9.89919 -9.89321 -9.89104 -0.99441 -0.99217 -0.79955 -0.77556 -0.71117 -0.68928 -0.67728 -0.65433 -0.58552 -0.57660 -0.54710 -0.54299 -0.50438 -0.49546 -0.45206 -0.43918 -0.42934 -0.40673 -0.39540 -0.38630 -0.38073 -0.36899 -0.36549 -0.35099 -0.33990 -0.32874 -0.31288 -0.31041 -0.30047 -0.28926 -0.28552 -0.23629 -0.23159 -0.19922 -0.18432 -0.05162 -0.04016 -0.02223 0.00987 0.03643 0.03950 0.08786 0.09785 0.09999 0.12493 0.13069 0.14349 0.15204 0.15713 0.16567 0.17844 0.18685 0.20133 0.21268 0.22542 0.22991 0.23363 0.24548 0.26405 0.27013 0.28275 0.30658 0.30820 0.31697 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13223 0.85950 0.94681 0.88148 1.01259 1.16328 1.31044 0.19994 0.39178 0.51914 1.13223 0.85949 0.94730 0.88078 1.03318 1.16048 1.29184 0.25551 0.35090 0.49736 1.17430 0.81378 0.76070 0.38307 0.93141 0.93169 0.77541 -0.13291 -0.26024 0.19551 1.17424 0.81382 0.75543 0.39639 0.92529 0.91668 0.81516 -0.12018 -0.21183 0.14245 1.17425 0.81398 0.74354 0.55643 0.91005 0.94215 0.81506 0.13548 0.21447 0.24244 1.17434 0.81397 0.75183 0.53858 0.92579 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15.6226 46.0221 -18.5765 5.1570 -2.4509 4.4949 -8.9408 -2933.1098 -669.1349 -140.8535 305.0455 -81.9908 -55.9716 -6.5415 6.8716 3.5956 -712.5811 -678.8009 -143.3654 -21.3688 -10.3940 3.6085 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,8,14,6,7,10,11,5,4,3,13,9,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s1s5;s6;s7;s8;s2s10s11;s9s12;s5;s6;s7;s8;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.843961 0.000000 3.710416 5.746941 0.000000 4.921276 4.256452 1.490655 0.000000 2.395944 6.571050 1.418517 2.526760 0.000000 6.132835 3.750321 2.536049 1.421155 3.765942 0.000000 5.235792 3.696705 2.540963 1.424019 3.026349 2.433186 0.000000 4.220709 6.605160 1.425058 2.537126 2.443813 3.032225 3.779329 0.000000 1.407963 7.963039 2.456000 3.822253 1.410581 4.947788 4.412590 2.814316 0.000000 7.329359 2.479886 3.835976 2.469938 4.951752 1.409566 2.817478 4.418342 6.228534 0.000000 6.589179 2.403029 3.838032 2.471615 4.409574 2.820721 1.406439 4.963391 5.807253 2.451459 0.000000 3.743507 7.990728 2.461399 3.829656 2.818425 4.417320 4.957824 1.409335 2.432256 5.814907 6.236660 0.000000 7.523528 1.405901 4.342513 2.851858 5.209209 2.441937 2.437129 5.220043 6.588358 1.415766 1.413815 6.596695 0.000000 2.476461 8.605507 2.858774 4.349427 2.459505 5.228746 5.231693 2.454881 1.415591 6.609244 6.609519 1.412909 7.201284 0.000000 2.572084 6.320071 2.195605 2.766789 1.094157 4.079513 2.778362 3.448727 2.155512 5.053920 4.067025 3.911570 5.046390 3.434799 0.000000 6.303072 4.637278 2.751280 2.180747 4.060704 1.095475 3.431185 2.757771 5.027579 2.163250 3.915783 4.053047 3.428718 5.042171 4.582033 0.000000 4.654529 4.560865 2.757444 2.182901 2.754608 3.430471 1.095432 4.073921 4.048971 3.912536 2.159118 5.037429 3.423345 5.045550 2.280561 4.344788 0.000000 5.315073 6.352133 2.186488 2.755633 3.438850 2.763644 4.071348 1.094889 3.908666 4.054897 5.043557 2.170230 5.035382 3.441124 4.363473 2.267991 4.576287 0.000000 8.257880 2.747495 4.711901 3.460048 5.895615 2.176870 3.915385 5.082754 7.110774 1.097965 3.448714 6.455086 2.187229 7.367415 6.061079 2.487678 5.010496 4.546987 0.000000 7.086156 2.597445 4.725391 3.467657 5.091640 3.914389 2.186032 5.915540 6.465014 3.435427 1.093835 7.129600 2.166760 7.382561 4.577273 5.009417 2.504440 6.055156 4.343192 0.000000 4.640016 8.726138 3.451618 4.707618 3.914028 5.086097 5.902289 2.172354 3.425799 6.457823 7.121353 1.095639 7.358537 2.171413 5.007180 4.549487 6.045325 2.494163 6.974114 8.047274 0.000000 2.746114 9.703075 3.956393 5.447046 3.455461 6.301677 6.304132 3.450323 2.190527 7.690758 7.690550 2.186506 8.298902 1.097619 4.337802 6.051690 6.054199 4.347141 8.422537 8.437749 2.509284 0.000000 0.989272 9.770368 4.437004 5.750919 3.237801 6.906109 6.159691 4.695657 1.987007 8.159350 7.530969 3.934006 8.430373 2.535019 3.544679 6.970561 5.595625 5.774760 9.052380 8.049187 4.660605 2.382122 0.000000 9.471149 0.989428 6.202938 4.729932 7.147902 3.940809 4.419137 6.912136 8.512026 2.543274 3.244474 8.315304 1.986569 9.044554 6.992658 4.655266 5.368613 6.529306 2.388608 3.569522 8.968011 10.138185 10.371769 0.000000 1.9753911 0.3222238 0.2825300 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 4985 LenP2D= 17202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.97D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 158 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -612.676988467499 -612.757266549944 -0.080278082446 -612.893163155154 -0.135896605209 -612.902070731902 -0.008907576748 -612.914006839454 -0.011936107553 -612.915012003612 -0.001005164158 -612.915036953130 -0.000024949518 -612.915043932956 -0.000006979825 -612.915100008851 -0.000056075895 -612.915100046842 -0.000000037992 -612.915100197929 -0.000000151087 -612.915100238237 -0.000000040307 -612.915100244091 -0.000000005855 -612.915100244300 -0.000000000209 -612.915100244343 -0.000000000043 -612.915100244352 -0.000000000008 -612.915100244 16 6.108967029004e+02 -3.017029076523e+03 9.994909013785e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.54202535e-01 9.94709469e-01 -1.27223838e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 8 8 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 -0.002917490 -0.031273910 -0.006036598 0.026489291 -0.018227710 0.005046883 -0.000266399 -0.000936132 -0.000617559 -0.008653532 0.000792744 -0.000102720 -0.007119889 -0.014771150 -0.002821198 0.013736884 0.008934405 -0.003975123 0.014666602 -0.009693807 0.002751711 -0.008698741 0.018394944 0.003203949 0.009911204 0.015135732 0.003893654 -0.005841869 0.010692793 -0.003098197 0.002133352 -0.014680111 0.004745680 -0.002396662 0.005167051 0.000412562 -0.012837247 0.003148750 -0.000433199 -0.010412070 0.011606342 0.002121399 0.003198813 -0.003433347 -0.001240444 -0.006294686 0.002547367 -0.000930615 -0.005992378 -0.001464278 0.001154659 0.006875453 0.001477407 0.000900586 0.005669512 0.005657255 -0.002598155 0.004946387 -0.003320248 0.001202217 -0.003000022 0.005356139 0.001217047 -0.008805390 -0.000374036 -0.000148430 -0.016000492 -0.001284744 -0.000407005 0.011609370 0.010548542 -0.004241106 0.031273910 0.008792672 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -612.928787563738 -612.928815832914 -0.000028269176 -612.928814816115 0.000001016799 -612.928816226503 -0.000001410387 -612.928816239389 -0.000000012887 -612.928816247525 -0.000000008135 -612.928816247739 -0.000000000214 -612.928816247771 -0.000000000032 -612.928816247767 0.000000000005 -612.928816248 9 6.098748662547e+02 -2.985194651755e+03 9.842333598626e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=85137838. IVT= 97638 IEndB= 97638 NGot= 4160749568 MDV= 4077698291 LenX= 4077698291 LenY= 4077672250 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.795872 -18.792368 -9.970950 -9.968521 -9.919607 -9.914331 -9.913005 -9.911286 -9.910812 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0.702354 0.711890 0.719083 0.776997 0.778490 0.808828 0.859417 0.867749 0.895435 0.924308 0.933612 0.952240 0.962935 0.966375 1.008961 1.015251 1.042921 1.052999 1.058401 1.078843 1.151619 1.179315 1.207262 1.216350 1.248001 1.309341 1.338280 1.449726 1.455166 1.712076 1.717586 22.247306 22.419197 22.526932 22.544598 22.571664 22.600791 22.633280 22.695010 22.697969 22.710319 22.767211 22.790124 41.513962 41.518330 29.116961 29.116992 15.957343 15.956951 15.954713 15.954158 15.954629 15.954732 15.955812 15.954990 15.954648 15.954502 15.953293 15.954588 2.583777 2.580795 1.519911 1.559731 1.658766 1.597760 1.701878 1.764478 1.609346 1.507921 1.544301 1.705033 1.333543 1.605517 1.275301 1.462400 1.452256 1.449998 1.381345 1.245558 1.225588 1.282770 1.366364 1.490809 1.558267 1.912777 1.640759 1.543394 1.841576 1.695335 1.497658 1.306194 1.152552 1.637512 1.551953 1.505753 1.367050 1.527230 1.682341 1.468517 1.472372 1.382478 1.694828 1.451427 1.658155 1.288751 1.491561 1.409568 1.619704 1.487566 1.889699 1.422404 1.256967 1.697785 1.017856 1.388732 1.132827 1.226415 1.585303 1.335085 1.324041 1.724218 1.578140 1.380813 1.373970 1.397618 1.415315 1.409318 1.326000 1.551148 1.861899 1.736618 1.676581 1.739019 1.688298 1.922077 2.156144 1.966936 1.537646 2.030280 1.957861 1.907452 2.062310 2.344698 1.722346 1.634354 1.901716 1.997402 2.056304 2.077621 1.838398 1.922274 2.374783 2.398432 3.114668 3.351631 2.544764 2.232754 2.127595 2.218190 2.628244 2.712739 2.673618 2.512525 2.322152 2.247834 2.273897 2.987118 3.023498 2.811219 2.772850 2.775986 3.012213 2.908188 2.934679 2.850806 2.851537 3.024782 2.911837 2.790278 2.933729 2.523785 2.495376 3.036983 2.633474 2.731120 2.689747 2.703753 2.870571 2.917283 5.073901 5.069667 57.410585 57.404890 57.409335 57.405968 57.407780 57.402811 57.398782 57.399934 57.397012 57.396054 57.385439 57.377424 105.845770 105.845697 6.098748662547D+02 PT622.900S 2017-06-16T11:39:37.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C H H H H H H H H H H -0.417198 -0.409065 0.427259 0.392548 -0.547847 -0.381049 -0.376965 -0.445582 0.325969 -0.452966 -0.386987 -0.213636 0.319286 -0.460263 0.262066 0.243438 0.249704 0.240426 0.220391 0.252713 0.228101 0.220089 0.355249 0.354320 0.00000 -9.91433 -9.91301 -9.91129 -9.91081 -9.90936 -9.90858 -9.90565 -9.90076 -9.90019 -0.97313 -0.96963 -0.78902 -0.76903 -0.70493 -0.68398 -0.67380 -0.65293 -0.57911 -0.56929 -0.54239 -0.53871 -0.49646 -0.48920 -0.44699 -0.43277 -0.42692 -0.40395 -0.39210 -0.38526 -0.37895 -0.36019 -0.35555 -0.35177 -0.33734 -0.32572 -0.31329 -0.30604 -0.30038 -0.29081 -0.28198 -0.23575 -0.23078 -0.20040 -0.18738 -0.05763 -0.04299 -0.02917 -0.00091 0.02938 0.03265 0.08618 0.08869 0.09192 0.11652 0.12571 0.13691 0.14418 0.14871 0.15408 0.16167 0.17606 0.19220 0.19382 0.21620 0.22079 0.22581 0.23702 0.24994 0.26697 0.28245 0.28890 0.29672 0.30653 0.31159 0.31951 0.32781 0.33866 0.34216 0.35668 0.36276 0.36933 0.37566 0.37640 0.38231 0.38576 0.39138 0.39806 0.41079 0.41244 0.42435 0.43282 0.44669 0.45279 0.46242 0.47250 0.47837 0.49268 0.50104 0.51695 0.52165 0.53968 0.58618 0.60356 0.61734 0.63489 0.64258 0.65145 0.66050 0.67289 0.69285 0.70235 0.71189 0.71908 0.77700 0.77849 0.80883 0.85942 0.86775 0.89544 0.92431 0.93361 0.95224 0.96294 0.96637 1.00896 1.01525 1.04292 1.05300 1.05840 1.07884 1.15162 1.17931 1.20726 1.21635 1.24800 1.30934 1.33828 1.44973 1.45517 1.71208 1.71759 22.24731 22.41920 22.52693 22.54460 22.57166 22.60079 22.63328 22.69501 22.69797 22.71032 22.76721 22.79012 41.51396 41.51833 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.79587 -18.79237 -9.97095 -9.96852 -9.91961 -9.91433 -9.91301 -9.91129 -9.91081 -9.90936 -9.90858 -9.90565 -9.90076 -9.90019 -0.97313 -0.96963 -0.78902 -0.76903 -0.70493 -0.68398 -0.67380 -0.65293 -0.57911 -0.56929 -0.54239 -0.53871 -0.49646 -0.48920 -0.44699 -0.43277 -0.42692 -0.40395 -0.39210 -0.38526 -0.37895 -0.36019 -0.35555 -0.35177 -0.33734 -0.32572 -0.31329 -0.30604 -0.30038 -0.29081 -0.28198 -0.23575 -0.23078 -0.20040 -0.18738 -0.05763 -0.04299 -0.02917 -0.00091 0.02938 0.03265 0.08618 0.08869 0.09192 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100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S 1.13231 0.85944 0.94864 0.90014 1.01174 1.13112 1.31023 0.22018 0.39804 0.52858 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-714.9645 -147.6726 -18.7097 -9.6629 6.4290 0 -612.9288162 7.849E-9 7.122E-5 11.316201,-1.9524688,-9.3637321,4.8688545,-2.9706567,-1.8559134 C01 [X(C12H10O2)] -0.3538077 0.9807057 -0.1377333 @ -0.000112149 -0.000010626 0.000032140 0.000065106 0.000082787 -0.000056024 -0.000065218 -0.000106661 0.000027236 0.000187579 0.000155117 -0.000063021 0.000078027 0.000100196 -0.000024331 -0.000292867 -0.000011771 -0.000002283 -0.000090548 -0.000074569 0.000050805 0.000055984 -0.000061777 0.000005943 0.000007648 0.000016032 -0.000030328 0.000193449 -0.000070992 -0.000007551 0.000005560 0.000019504 0.000007107 -0.000034353 0.000173698 0.000055053 -0.000045726 -0.000024243 0.000021936 0.000014982 -0.000188973 -0.000027033 -0.000013616 -0.000012482 -0.000001977 0.000036087 -0.000000627 0.000009869 0.000020328 0.000015915 -0.000007069 -0.000000433 0.000023639 -0.000002466 -0.000022414 0.000024164 -0.000004956 0.000016842 -0.000001701 -0.000004230 -0.000004358 -0.000026804 -0.000001462 -0.000018948 0.000046350 0.000012502 0.000033893 -0.000017340 -0.000020231 -0.000014856 -0.000048836 0.000030370 176.12719999999996 AuxInfo=1/0/N:12,8,14,6,7,10,11,5,4,3,13,9,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s1s5;s6;s7;s8;s2s10s11;s9s12;s5;s6;s7;s8;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000087829 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 66 C1[X(C12H10O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 176.12719999999996 0 1 AuxInfo=1/0/N:12,8,14,6,7,10,11,5,4,3,13,9,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s1s5;s6;s7;s8;s2s10s11;s9s12;s5;s6;s7;s8;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12837.inp" -scrdir="/scratch/" chk=000087829-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000087829 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 16 16 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000292 0.000071 0.012035 0.004415 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.106664e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 778.1576175110 160 376 160 49 49 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 24 24 24 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,8,14,6,7,10,11,5,4,3,13,9,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s1s5;s6;s7;s8;s2s10s11;s9s12;s5;s6;s7;s8;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 8.843961 0.000000 3.710416 5.746940 0.000000 4.921276 4.256452 1.490655 0.000000 2.395944 6.571050 1.418517 2.526760 0.000000 6.132835 3.750322 2.536049 1.421155 3.765942 0.000000 5.235793 3.696705 2.540962 1.424018 3.026350 2.433186 0.000000 4.220708 6.605159 1.425058 2.537126 2.443812 3.032225 3.779329 0.000000 1.407964 7.963038 2.456000 3.822253 1.410581 4.947787 4.412589 2.814316 0.000000 7.329359 2.479886 3.835976 2.469938 4.951752 1.409566 2.817478 4.418342 6.228534 0.000000 6.589179 2.403029 3.838032 2.471615 4.409575 2.820722 1.406439 4.963391 5.807253 2.451460 0.000000 3.743507 7.990727 2.461399 3.829657 2.818425 4.417319 4.957824 1.409335 2.432256 5.814906 6.236661 0.000000 7.523528 1.405901 4.342512 2.851857 5.209208 2.441937 2.437128 5.220042 6.588357 1.415766 1.413815 6.596695 0.000000 2.476461 8.605507 2.858774 4.349428 2.459504 5.228745 5.231693 2.454881 1.415590 6.609244 6.609519 1.412909 7.201284 0.000000 2.572084 6.320071 2.195604 2.766789 1.094157 4.079513 2.778363 3.448727 2.155512 5.053920 4.067025 3.911570 5.046389 3.434798 0.000000 6.303072 4.637277 2.751280 2.180747 4.060705 1.095474 3.431185 2.757771 5.027579 2.163250 3.915783 4.053048 3.428718 5.042171 4.582033 0.000000 4.654529 4.560865 2.757443 2.182901 2.754608 3.430471 1.095431 4.073920 4.048971 3.912536 2.159118 5.037429 3.423344 5.045550 2.280562 4.344788 0.000000 5.315073 6.352133 2.186489 2.755633 3.438850 2.763644 4.071348 1.094889 3.908665 4.054897 5.043558 2.170229 5.035382 3.441124 4.363473 2.267992 4.576287 0.000000 8.257881 2.747495 4.711901 3.460048 5.895615 2.176871 3.915385 5.082754 7.110774 1.097965 3.448714 6.455086 2.187229 7.367416 6.061079 2.487678 5.010496 4.546987 0.000000 7.086156 2.597445 4.725391 3.467657 5.091640 3.914390 2.186032 5.915540 6.465014 3.435427 1.093834 7.129599 2.166759 7.382561 4.577274 5.009417 2.504440 6.055156 4.343192 0.000000 4.640016 8.726139 3.451619 4.707619 3.914028 5.086097 5.902289 2.172355 3.425799 6.457823 7.121354 1.095639 7.358537 2.171413 5.007180 4.549488 6.045325 2.494163 6.974115 8.047274 0.000000 2.746113 9.703076 3.956394 5.447047 3.455461 6.301677 6.304132 3.450324 2.190527 7.690758 7.690550 2.186507 8.298902 1.097620 4.337801 6.051691 6.054199 4.347141 8.422538 8.437750 2.509285 0.000000 0.989272 9.770367 4.437004 5.750919 3.237800 6.906109 6.159691 4.695657 1.987007 8.159350 7.530969 3.934007 8.430372 2.535019 3.544678 6.970561 5.595624 5.774760 9.052380 8.049186 4.660606 2.382122 0.000000 9.471149 0.989428 6.202938 4.729932 7.147902 3.940809 4.419136 6.912135 8.512025 2.543274 3.244474 8.315304 1.986570 9.044554 6.992658 4.655266 5.368612 6.529306 2.388607 3.569521 8.968011 10.138185 10.371769 0.000000 C12H10O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 176.12719999999996 AuxInfo=1/0/N:12,8,14,6,7,10,11,5,4,3,13,9,2,1/E:(4,5)(6,7)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:24OOC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHH/rB:;;s3;s3;s4;s4;s3;s1s5;s6;s7;s8;s2s10s11;s9s12;s5;s6;s7;s8;s10;s11;s12;s14;s1;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;; 1.9753912 0.3222238 0.2825300 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 5460 NPrTT= 28290 LenC2= 4985 LenP2D= 17202. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 160 RedAO= T EigKep= 5.97D-04 NBF= 160 NBsUse= 160 1.00D-06 EigRej= -1.00D+00 NBFU= 160 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 157 158 158 158 158 MxSgAt= 24 MxSgA2= 24. 1 Closed 1 0 1 -612.711335452709 -612.780631606356 -0.069296153647 -612.910695170548 -0.130063564192 -612.919400986740 -0.008705816192 -612.927344808398 -0.007943821658 -612.928729819947 -0.001385011549 -612.928765105370 -0.000035285423 -612.928770358808 -0.000005253438 -612.928812809216 -0.000042450407 -612.928812863372 -0.000000054156 -612.928812958840 -0.000000095468 -612.928813003163 -0.000000044323 -612.928813007837 -0.000000004675 -612.928813008020 -0.000000000182 -612.928813008096 -0.000000000076 -612.928813008091 0.000000000005 -612.928813008 16 6.098748814365e+02 -2.985194699770e+03 9.842333878143e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=85137782. IVT= 97582 IEndB= 97582 NGot= 402653184 MDV= 319601963 LenX= 319601963 LenY= 319575922 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 24. Will process 25 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652780 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=85047408. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 12880 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 75 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 72 vectors produced by pass 0 Test12= 7.25D-15 1.33D-09 XBig12= 5.79D+02 1.86D+01. AX will form 72 AO Fock derivatives at one time. 72 vectors produced by pass 1 Test12= 7.25D-15 1.33D-09 XBig12= 9.14D+01 2.38D+00. 72 vectors produced by pass 2 Test12= 7.25D-15 1.33D-09 XBig12= 3.89D-01 7.40D-02. 72 vectors produced by pass 3 Test12= 7.25D-15 1.33D-09 XBig12= 1.58D-04 1.08D-03. 56 vectors produced by pass 4 Test12= 7.25D-15 1.33D-09 XBig12= 3.09D-08 1.47D-05. 10 vectors produced by pass 5 Test12= 7.25D-15 1.33D-09 XBig12= 2.51D-12 2.19D-07. 2 vectors produced by pass 6 Test12= 7.25D-15 1.33D-09 XBig12= 9.48D-16 3.18D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 356 with 75 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 142.88 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 233.481 -1.350 134.239 -2.883 -4.071 60.909 430.011 -1.559 297.235 -5.220 -11.174 96.273 (Enter /mnt/data/applications/G09/g09/l716.exe) PT924.800S 2017-06-16T11:45:28.000+02:00 -18.79587 -18.79237 -9.97095 -9.96852 -9.91961 -9.91433 -9.91300 -9.91129 -9.91081 -9.90936 -9.90858 -9.90564 -9.90076 -9.90019 -0.97313 -0.96963 -0.78902 -0.76903 -0.70493 -0.68398 -0.67380 -0.65293 -0.57911 -0.56929 -0.54239 -0.53871 -0.49646 -0.48920 -0.44699 -0.43277 -0.42692 -0.40395 -0.39210 -0.38526 -0.37895 -0.36019 -0.35555 -0.35177 -0.33734 -0.32572 -0.31329 -0.30604 -0.30038 -0.29081 -0.28198 -0.23575 -0.23078 -0.20040 -0.18738 -0.05763 -0.04299 -0.02917 -0.00091 0.02938 0.03265 0.08618 0.08869 0.09192 0.11652 0.12571 0.13691 0.14418 0.14871 0.15408 0.16167 0.17606 0.19220 0.19382 0.21620 0.22079 0.22581 0.23702 0.24994 0.26697 0.28245 0.28890 0.29672 0.30653 0.31159 0.31951 0.32781 0.33866 0.34216 0.35668 0.36276 0.36933 0.37566 0.37639 0.38231 0.38576 0.39138 0.39806 0.41079 0.41244 0.42436 0.43282 0.44669 0.45279 0.46242 0.47250 0.47837 0.49268 0.50104 0.51695 0.52165 0.53969 0.58618 0.60356 0.61733 0.63489 0.64258 0.65145 0.66050 0.67289 0.69285 0.70235 0.71189 0.71908 0.77700 0.77849 0.80883 0.85942 0.86775 0.89544 0.92431 0.93361 0.95224 0.96294 0.96637 1.00896 1.01525 1.04292 1.05300 1.05840 1.07884 1.15162 1.17932 1.20727 1.21635 1.24800 1.30934 1.33828 1.44973 1.45517 1.71208 1.71759 22.24731 22.41920 22.52693 22.54460 22.57166 22.60079 22.63328 22.69501 22.69797 22.71032 22.76721 22.79012 41.51396 41.51833 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O O C C C C C C C C C C C C H H H H H H H H H H -0.440417 -0.431322 0.385225 0.349046 -0.517895 -0.361919 -0.362449 -0.428755 0.298401 -0.400151 -0.363208 -0.197230 0.286085 -0.415020 0.260393 0.237505 0.243019 0.236163 0.219001 0.251072 0.223216 0.221305 0.353830 0.354103 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O O C C C C C C C C C C C C -0.086587 -0.077219 0.385225 0.349046 -0.257502 -0.124414 -0.119430 -0.192593 0.298401 -0.181150 -0.112136 0.025987 0.286085 -0.193715 0.00000 -3.43382502e-01 9.84710523e-01 -1.35561432e-01 2.33481169e+02 -1.34966152e+00 1.34238802e+02 -2.88260018e+00 -4.07081998e+00 6.09092390e+01 -2.4458 -0.0006 0.0010 0.0010 5.6660 7.5667 56.3933 68.9099 105.2406 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 56.3845 68.9067 105.2387 185.8610 225.7970 269.9791 303.4713 341.4448 355.7816 365.4229 396.1001 412.6167 446.3478 467.9495 515.0200 523.9159 558.0285 602.2207 637.6244 683.5187 693.6139 726.1974 777.9008 801.1957 806.7278 834.3196 866.1977 869.4650 888.0022 933.4813 959.5619 960.1785 983.7680 1001.1856 1036.1573 1092.1784 1106.4839 1144.6799 1148.0081 1178.0313 1187.6255 1215.1091 1251.4199 1296.4197 1303.9476 1313.0292 1376.0281 1385.6453 1427.7352 1463.4204 1473.7385 1517.4753 1581.0621 1594.7934 1624.3910 1629.8806 3113.1980 3116.9105 3137.4077 3139.9490 3147.9067 3158.8627 3163.8527 3172.2684 3580.1986 3583.5737 4.2117 5.5660 5.1147 5.5336 4.3790 6.6456 5.4077 5.2842 1.1174 1.1239 3.9063 2.9635 3.3707 3.3828 3.9744 3.9009 7.4427 3.9223 6.7255 6.3879 2.0155 3.4501 1.5830 5.5884 1.3886 1.5121 2.9975 1.8118 1.5747 1.3724 1.3474 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